ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate

C27H30ClN7O3 — CID 174297354

IUPACethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2c(c1)CC(C(=O)OCC)N2c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H30ClN7O3/c1-3-5-10-24-29-25(28)23(16-36)34(24)15-17-11-12-20-18(13-17)14-22(27(37)38-4-2)35(20)21-9-7-6-8-19(21)26-30-32-33-31-26/h6-9,11-13,22,36H,3-5,10,14-16H2,1-2H3,(H,30,31,32,33)
InChIKeyZSKBXXFMAPJJHD-UHFFFAOYSA-N
MW536.04 g/mol
LogP4.23
Rot. Bonds10

About ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate

ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate (PubChem CID 174297354) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate
PubChem CID174297354
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Nameethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc2c(c1)CC(C(=O)OCC)N2c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H30ClN7O3/c1-3-5-10-24-29-25(28)23(16-36)34(24)15-17-11-12-20-18(13-17)14-22(27(37)38-4-2)35(20)21-9-7-6-8-19(21)26-30-32-33-31-26/h6-9,11-13,22,36H,3-5,10,14-16H2,1-2H3,(H,30,31,32,33)
InChIKeyZSKBXXFMAPJJHD-UHFFFAOYSA-N
XLogP4.23
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate with MolForge

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Related Compounds

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
[2-butyl-5-chloro-3-[[6-(2H-tetrazol-5-yl)naphthalen-2-yl]methyl]imidazol-4-yl]methanol
CID 15699054
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate
CID 46851245
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-2-amino-3-sulfanylpropanoate
CID 87443321
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl 3-(dihydroxyamino)oxypropanoate
CID 89302009
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (1R,3S,4S)-3-(dihydroxyamino)oxy-4-methoxycyclopentane-1-carboxylate
CID 89060533
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate?
The IUPAC name of ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate (CID 174297354) is ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate is CCCCc1nc(Cl)c(CO)n1Cc1ccc2c(c1)CC(C(=O)OCC)N2c1ccccc1-c1nn[nH]n1.
What is the InChIKey of ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate?
The InChIKey is ZSKBXXFMAPJJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-3-5-10-24-29-25(28)23(16-36)34(24)15-17-11-12-20-18(13-17)14-22(27(37)38-4-2)35(20)21-9-7-6-8-19(21)26-30-32-33-31-26/h6-9,11-13,22,36H,3-5,10,14-16H2,1-2H3,(H,30,31,32,33).
What are the key properties of ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate?
ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate has a molecular weight of 536.04 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 174297354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).